(7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C34H47F10NO2 — CID 87690575

IUPAC(7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2cc(O)cc(F)c2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C34H47F10NO2/c1-30-15-13-24-28(25(30)11-12-27(30)47)21(18-22-19-23(46)20-26(35)29(22)24)10-6-5-9-17-45(2)16-8-4-3-7-14-31(36,37)32(38,39)33(40,41)34(42,43)44/h19-21,24-25,27-28,46-47H,3-18H2,1-2H3/t21-,24+,25+,27+,28-,30+/m1/s1
InChIKeyPMQRGIDPAXJPMO-DORZPENHSA-N
MW691.73 g/mol
LogP9.89
Rot. Bonds15

About (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87690575) has the molecular formula C34H47F10NO2 and a molecular weight of 691.73 g/mol. Its IUPAC name is (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID87690575
Molecular FormulaC34H47F10NO2
Molecular Weight691.73 g/mol
Exact Mass691.34
IUPAC Name(7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2cc(O)cc(F)c2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C34H47F10NO2/c1-30-15-13-24-28(25(30)11-12-27(30)47)21(18-22-19-23(46)20-26(35)29(22)24)10-6-5-9-17-45(2)16-8-4-3-7-14-31(36,37)32(38,39)33(40,41)34(42,43)44/h19-21,24-25,27-28,46-47H,3-18H2,1-2H3/t21-,24+,25+,27+,28-,30+/m1/s1
InChIKeyPMQRGIDPAXJPMO-DORZPENHSA-N
XLogP9.89
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.73
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87690681
(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15858651
10-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
CID 22718013
(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22941770
11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 53323831
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 118443903
(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 88996175
11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10283599
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonimidoyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 176964388

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 87690575) is (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2cc(O)cc(F)c2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12.
What is the InChIKey of (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PMQRGIDPAXJPMO-DORZPENHSA-N. The full InChI is InChI=1S/C34H47F10NO2/c1-30-15-13-24-28(25(30)11-12-27(30)47)21(18-22-19-23(46)20-26(35)29(22)24)10-6-5-9-17-45(2)16-8-4-3-7-14-31(36,37)32(38,39)33(40,41)34(42,43)44/h19-21,24-25,27-28,46-47H,3-18H2,1-2H3/t21-,24+,25+,27+,28-,30+/m1/s1.
What are the key properties of (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 691.73 g/mol, XLogP of 9.89, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87690575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).